LAMMPS (1 Feb 2014)
# 3d Lennard-Jones melt

newton          off
package 	gpu force/neigh 0 1 1 threads_per_atom 8

variable	x index 2
variable	y index 2
variable	z index 2

variable	xx equal 20*$x
variable	xx equal 20*2
variable	yy equal 20*$y
variable	yy equal 20*2
variable	zz equal 20*$z
variable	zz equal 20*2

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
region		box block 0 40 0 ${yy} 0 ${zz}
region		box block 0 40 0 40 0 ${zz}
region		box block 0 40 0 40 0 40
create_box	1 box
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 256000 atoms
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut/gpu 5.0
pair_coeff	1 1 1.0 1.0 5.0

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

thermo 		100
run		1000
Memory usage per processor = 58.5717 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -7.1616931            0   -5.0017016   -5.6743465 
     100   0.75998441   -6.1430228            0   -5.0030506  -0.43702263 
     200   0.75772859   -6.1397321            0   -5.0031437  -0.40563811 
     300   0.75030002   -6.1286578            0   -5.0032122  -0.33104717 
     400   0.73999054   -6.1132463            0   -5.0032649  -0.24001424 
     500   0.73224838   -6.1016938            0   -5.0033255  -0.16524979 
     600   0.72455889   -6.0902001            0    -5.003366 -0.099949772 
     700   0.71911385   -6.0820798            0   -5.0034133 -0.046759186 
     800   0.71253787   -6.0722342            0   -5.0034316 0.0019671065 
     900   0.70835425   -6.0659819            0   -5.0034546  0.037482543 
    1000   0.70648171   -6.0631852            0   -5.0034668  0.057159495 
Loop time of 53.1575 on 1 procs for 1000 steps with 256000 atoms

Pair  time (%) = 45.4859 (85.5682)
Neigh time (%) = 7.9155e-05 (0.000148907)
Comm  time (%) = 1.40304 (2.63941)
Outpt time (%) = 0.00999498 (0.0188026)
Other time (%) = 6.25847 (11.7734)

Nlocal:    256000 ave 256000 max 256000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    141542 ave 141542 max 141542 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 50
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

